(4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}quinazolin-2-yl)methanol

• ChemBase编号: 753054
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(nc2c1cccc2)CO)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(CO)nc2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-21-14(7-8-17-21)13(10-23-2)19-16-11-5-3-4-6-12(11)18-15(9-22)20-16/h3-8,13,22H,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: XQTCZAUOWRYNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}quinazolin-2-yl)methanol
• IUPAC传统名: (4-{[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}quinazolin-2-yl)methanol
• 别名: (4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}quinazolin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.561358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1770891
• LogD (pH = 7.4): 1.2086662
• Log P: 1.2090845
• 摩尔折射率: 99.7416 cm^3
• 极化性: 34.017605 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -1.92
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6